(3E)-1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]methylidene]piperidin-2-one

C28H30FN3O3 — CID 67549874

About (3E)-1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]methylidene]piperidin-2-one

(3E)-1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 67549874) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is (3E)-1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

• Compound Name: (3E)-1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]methylidene]piperidin-2-one
• PubChem CID: 67549874
• Molecular Formula: C28H30FN3O3
• Molecular Weight: 475.56 g/mol
• Exact Mass: 475.23
• IUPAC Name: (3E)-1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]methylidene]piperidin-2-one
• SMILES: COc1cc(/C=C2\CCCN([C@H](c3ccc(F)cc3)[C@@H]3CCCO3)C2=O)ccc1-c1ncc(C)[nH]1
• InChI: InChI=1S/C28H30FN3O3/c1-18-17-30-27(31-18)23-12-7-19(16-25(23)34-2)15-21-5-3-13-32(28(21)33)26(24-6-4-14-35-24)20-8-10-22(29)11-9-20/h7-12,15-17,24,26H,3-6,13-14H2,1-2H3,(H,30,31)/b21-15+/t24-,26+/m0/s1
• InChIKey: USBPHOJMCDTQNI-PLUOYHTPSA-N
• XLogP: 5.46
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.56
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]methylidene]piperidin-2-one?

The IUPAC name of (3E)-1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]methylidene]piperidin-2-one (CID 67549874) is (3E)-1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]methylidene]piperidin-2-one.

What is the SMILES notation for (3E)-1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]methylidene]piperidin-2-one?

The canonical SMILES for (3E)-1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]methylidene]piperidin-2-one is COc1cc(/C=C2\CCCN([C@H](c3ccc(F)cc3)[C@@H]3CCCO3)C2=O)ccc1-c1ncc(C)[nH]1.

What is the InChIKey of (3E)-1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]methylidene]piperidin-2-one?

The InChIKey is USBPHOJMCDTQNI-PLUOYHTPSA-N. The full InChI is InChI=1S/C28H30FN3O3/c1-18-17-30-27(31-18)23-12-7-19(16-25(23)34-2)15-21-5-3-13-32(28(21)33)26(24-6-4-14-35-24)20-8-10-22(29)11-9-20/h7-12,15-17,24,26H,3-6,13-14H2,1-2H3,(H,30,31)/b21-15+/t24-,26+/m0/s1.

What are the key properties of (3E)-1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]methylidene]piperidin-2-one?

(3E)-1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 475.56 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-[[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 67549874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).